General Information of the Compound
| Compound ID |
CP0380850
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| Compound Name |
(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(R)-furan-3-yl(hydroxy)methyl]-15-methoxy-16-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
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| Structure |
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| Formula |
C29H35NO5
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| Molecular Weight |
477.601
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| Canonical SMILES |
CO[C@]12CC[C@@]3(C[C@]1(C)[C@H](O)c1ccoc1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
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| InChI |
InChI=1S/C29H35NO5/c1-26(24(32)19-7-12-34-15-19)16-27-8-9-29(26,33-2)25-28(27)10-11-30(14-17-3-4-17)21(27)13-18-5-6-20(31)23(35-25)22(18)28/h5-7,12,15,17,21,24-25,31-32H,3-4,8-11,13-14,16H2,1-2H3/t21-,24-,25-,26-,27-,28+,29+/m1/s1
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| InChIKey |
NNCXIZTWNQJHHE-KTNFDRHGSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00983, Kappa-type opioid receptor
Protein ID: PT01549, Mu-type opioid receptor
Protein ID: PT01360, Nociceptin receptor